(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

C17H19N5O2S — CID 51502969

IUPAC(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O
InChIInChI=1S/C17H19N5O2S/c1-3-6-22-9-10(7-14(22)23)16(24)20-17-19-15-11-8-18-21(2)12(11)4-5-13(15)25-17/h3,8,10H,1,4-7,9H2,2H3,(H,19,20,24)/t10-/m0/s1
InChIKeyWQZXGLODUCEBGA-JTQLQIEISA-N
MW357.44 g/mol
LogP1.62
Rot. Bonds4

About (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide

(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (PubChem CID 51502969) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
PubChem CID51502969
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
SMILESC=CCN1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O
InChIInChI=1S/C17H19N5O2S/c1-3-6-22-9-10(7-14(22)23)16(24)20-17-19-15-11-8-18-21(2)12(11)4-5-13(15)25-17/h3,8,10H,1,4-7,9H2,2H3,(H,19,20,24)/t10-/m0/s1
InChIKeyWQZXGLODUCEBGA-JTQLQIEISA-N
XLogP1.62
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 46965441
(3S)-1-[(2S)-1-methoxypropan-2-yl]-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 51499345
N,1-dimethyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46959975
(2S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-2-(4-methylphenyl)propanamide
CID 51585052
(2S)-2-(3,5-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51502980
3-(4-ethylphenyl)sulfonyl-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 92589153
1-butyl-5-oxo-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 17082637
(2S)-2-(2,4-dimethylphenoxy)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)propanamide
CID 51584978
N-(3-ethyl-4-methyl-1,2-oxazol-5-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 134708371
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131900696
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 51590916
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131903203

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide (CID 51502969) is (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is C=CCN1C[C@@H](C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)CC1=O.
What is the InChIKey of (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
The InChIKey is WQZXGLODUCEBGA-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-3-6-22-9-10(7-14(22)23)16(24)20-17-19-15-11-8-18-21(2)12(11)4-5-13(15)25-17/h3,8,10H,1,4-7,9H2,2H3,(H,19,20,24)/t10-/m0/s1.
What are the key properties of (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide?
(3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-methyl-4,5-dihydropyrazolo[4,5-e][1,3]benzothiazol-2-yl)-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide is sourced from PubChem (CID 51502969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).